1-[3,3'-Dihydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
| Internal ID | 385b58e2-493a-4abc-8698-0bc0306378c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 1-[3,3'-dihydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one |
| SMILES (Canonical) | CCC(=O)C1C(C(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)O)C)C)C)C)O |
| SMILES (Isomeric) | CCC(=O)C1C(C(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)O)C)C)C)C)O |
| InChI | InChI=1S/C29H46O5/c1-7-20(31)24-23(33)17(2)29(34-24)15-14-27(5)19-8-9-21-25(3,18(19)10-13-28(27,29)6)12-11-22(32)26(21,4)16-30/h17,21-24,30,32-33H,7-16H2,1-6H3 |
| InChI Key | JYTNTOCFGZVVOR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O5 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 1-[3,3'-Dihydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/6d187a50-8595-11ee-b4b7-6b3f9883468a.jpg "2D Structure of 1-[3,3'-Dihydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.15% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.92% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.82% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.73% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.73% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.23% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.70% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.20% | 96.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.14% | 89.05% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.13% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.03% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.37% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.35% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Merwilla plumbea |
| PubChem | 73816065 |
| LOTUS | LTS0200627 |
| wikiData | Q105137200 |